N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-(prop-2-enoylamino)anilino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide

C27H35N7O2 — CID 121443984

About N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-(prop-2-enoylamino)anilino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-(prop-2-enoylamino)anilino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide (PubChem CID 121443984) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-(prop-2-enoylamino)anilino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-(prop-2-enoylamino)anilino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide
• PubChem CID: 121443984
• Molecular Formula: C27H35N7O2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.29
• IUPAC Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-(prop-2-enoylamino)anilino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide
• SMILES: C=CC(=O)Nc1cccc(NC2NNC3=C2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c1
• InChI: InChI=1S/C27H35N7O2/c1-6-23(35)28-19-13-10-14-20(15-19)29-25-21-16-34(27(2,3)24(21)31-32-25)26(36)30-22(17-33(4)5)18-11-8-7-9-12-18/h6-15,22,25,29,31-32H,1,16-17H2,2-5H3,(H,28,35)(H,30,36)/t22-,25?/m1/s1
• InChIKey: RPKHWYZVHUWGKG-UFUCKMQHSA-N
• XLogP: 3.02
• TPSA: 100.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-(prop-2-enoylamino)anilino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide?

The IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-(prop-2-enoylamino)anilino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide (CID 121443984) is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-(prop-2-enoylamino)anilino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide.

What is the SMILES notation for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-(prop-2-enoylamino)anilino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide?

The canonical SMILES for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-(prop-2-enoylamino)anilino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide is C=CC(=O)Nc1cccc(NC2NNC3=C2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c1.

What is the InChIKey of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-(prop-2-enoylamino)anilino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide?

The InChIKey is RPKHWYZVHUWGKG-UFUCKMQHSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-6-23(35)28-19-13-10-14-20(15-19)29-25-21-16-34(27(2,3)24(21)31-32-25)26(36)30-22(17-33(4)5)18-11-8-7-9-12-18/h6-15,22,25,29,31-32H,1,16-17H2,2-5H3,(H,28,35)(H,30,36)/t22-,25?/m1/s1.

What are the key properties of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-(prop-2-enoylamino)anilino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide?

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-(prop-2-enoylamino)anilino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 3.02, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-(prop-2-enoylamino)anilino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide is sourced from PubChem (CID 121443984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).